1,3,5-tribromobenzene

• ChemBase ID: 70584
• Molecular Formular: C6H3Br3
• Molecular Mass: 314.80002
• Monoisotopic Mass: 311.7784861
• SMILES: c1(cc(cc(c1)Br)Br)Br
• Canonical SMILES: Brc1cc(Br)cc(c1)Br
• InChI: InChI=1S/C6H3Br3/c7-4-1-5(8)3-6(9)2-4/h1-3H
• InChIKey: YWDUZLFWHVQCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tribromobenzene
• IUPAC Traditional name: 1,3,5-tribromobenzene
• Synonyms: 1,3,5-Tribromobenzene; 1,3,5-Tribromobenzene; 1,3,5-三溴苯

Database IDs

• CAS Number: 626-39-1
• EC Number: 210-947-3
• MDL Number: MFCD00000080
• Beilstein Number: 1858917
• PubChem SID: 24889400; 24848449; 24862805; 162036299
• PubChem CID: 12279

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.279504
• LogD (pH = 7.4): 4.279504
• Log P: 4.279504
• Molar Refractivity: 48.9264 cm^3
• Polarizability: 19.372456 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-121 °C; 117-121 °C(lit.); 121 - 124°C; 121-124°C
• Boiling Point: 271 °C(lit.); 271°C
• Hydrophobicity(logP): 4.731

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DC1957200
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335; H413
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (AT); 95%; 95+%; 98%
• Grade: analytical standard, for environmental analysis; purum
• Empirical Formula (Hill Notation): C6H3Br3

DETAILS

MP Biomedicals - 05222999

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 140066

Packaging
5, 25, 100 g in glass bottle